N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide

C24H27N7O2 — CID 53464595

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N(C)C)c2)nn1
InChIInChI=1S/C24H27N7O2/c1-15-7-8-16(23(32)26-22-11-21(33-28-22)24(2,3)4)10-20(15)31-14-19(27-29-31)17-9-18(30(5)6)13-25-12-17/h7-14H,1-6H3,(H,26,28,32)
InChIKeyXOILHXCEKRELFR-UHFFFAOYSA-N
MW445.53 g/mol
LogP4.24
Rot. Bonds5

About N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide (PubChem CID 53464595) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide
PubChem CID53464595
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N(C)C)c2)nn1
InChIInChI=1S/C24H27N7O2/c1-15-7-8-16(23(32)26-22-11-21(33-28-22)24(2,3)4)10-20(15)31-14-19(27-29-31)17-9-18(30(5)6)13-25-12-17/h7-14H,1-6H3,(H,26,28,32)
InChIKeyXOILHXCEKRELFR-UHFFFAOYSA-N
XLogP4.24
TPSA101.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide (CID 53464595) is N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N(C)C)c2)nn1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide?
The InChIKey is XOILHXCEKRELFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-15-7-8-16(23(32)26-22-11-21(33-28-22)24(2,3)4)10-20(15)31-14-19(27-29-31)17-9-18(30(5)6)13-25-12-17/h7-14H,1-6H3,(H,26,28,32).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide has a molecular weight of 445.53 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 53464595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).